2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide

C16H21N3O4 — CID 3553568

IUPAC2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)Nc2ccc(OC)c(OC)c2)co1
InChIInChI=1S/C16H21N3O4/c1-4-5-11(17)16-19-12(9-23-16)15(20)18-10-6-7-13(21-2)14(8-10)22-3/h6-9,11H,4-5,17H2,1-3H3,(H,18,20)
InChIKeyDTPGKXRVJHNAIM-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.74
Rot. Bonds7

About 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide

2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 3553568) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
PubChem CID3553568
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)Nc2ccc(OC)c(OC)c2)co1
InChIInChI=1S/C16H21N3O4/c1-4-5-11(17)16-19-12(9-23-16)15(20)18-10-6-7-13(21-2)14(8-10)22-3/h6-9,11H,4-5,17H2,1-3H3,(H,18,20)
InChIKeyDTPGKXRVJHNAIM-UHFFFAOYSA-N
XLogP2.74
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide (CID 3553568) is 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide is CCCC(N)c1nc(C(=O)Nc2ccc(OC)c(OC)c2)co1.
What is the InChIKey of 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is DTPGKXRVJHNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-5-11(17)16-19-12(9-23-16)15(20)18-10-6-7-13(21-2)14(8-10)22-3/h6-9,11H,4-5,17H2,1-3H3,(H,18,20).
What are the key properties of 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide?
2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-N-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3553568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).